scholarly journals Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?

RSC Advances ◽  
2015 ◽  
Vol 5 (78) ◽  
pp. 63318-63329 ◽  
Author(s):  
Thomas A. Niehaus ◽  
Thomas Hofbeck ◽  
Hartmut Yersin
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Transition Metal ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Difficult Case ◽  
Functional Theory ◽  
Metal Compounds ◽  
Dependent Density

A series of 17 platinum(ii) and iridium(iii) complexes have been investigated theoretically and experimentally to elucidate the charge-transfer character in emission from the lowest triplet state. TDDFT is found to be surprisingly accurate.

scholarly journals Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

2020 ◽  
Vol 41 (13) ◽  
pp. 1242-1251 ◽  
Author(s):  
Alistar Ottochian ◽  
Carmela Morgillo ◽  
Ilaria Ciofini ◽  
Michael J. Frisch ◽  
Giovanni Scalmani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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